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  2. 63283-36-3
Calcifediol monohydrate | 63283-36-3

Product Name:Calcifediol monohydrate

CAS No:63283-36-3
MF:C27H44O2
MW:400.6371
MDL:MFCD00867077
CID:58022
PubChem ID:329774765
Introduction
Calcifediol monohydrate (25-hydroxy Vitamin D3 monohydrate) 是由维生素 D3 在肝中经羟基化后得到的前激素,是有效的 VDR 抑制剂。
Names and Identifiers
  • CALCIDIOL
  • CALCIFEDIOL MONOHYDRATE
  • 25-OH-D3
  • 25-HYDROXYVITAMIN D3
  • 25-hydroxyvitamin d3 monohydrate
  • 25-hydroxycholecalciferol monohydrate
  • (5z,7e)-9,10-secocholesta-5,7,10(19)-triene-3b,25-diol monohydrate
  • CALCIFEDIOL 1-HYDRATE
  • 9,10-Secocholesta-5,7,10(19)-triene-3,25-diol, monohydrate, (3.beta.,5Z,7E)-
  • 25-Hydroxycholecalciferol
  • calcifediol
  • Vitamin D3, 25-Hydroxy-
  • 25-Hydroxy-vitamin D3 monohydrate
  • (3beta,5Z,7E)-9,10-secocholestan-5,7,10(19)-triene-3,25-diol
  • 25-OH-Vitamin D3
  • (S,Z)-3-((E)-2-((1R,3aS,7aR)-1-((R)-6-hydroxy-6-methylheptan-2-yl)-7a-methyldihydro-1H-inden-4(2H,5H,6H,7H,7aH)-ylidene)ethylidene)-4-methylenecyclohexanol
  • (1S)-3-[2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-h
  • (1S)-3-[2-[(1R,3As,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-i
  • Calcifediol monohydrate
  • MDL:MFCD00867077
  • InChIKey:JWUBBDSIWDLEOM-DLBXBJKMSA-N
  • Inchi:1S/C27H44O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29/h11-12,20,23-25,28-29H,1,6-10,13-18H2,2-5H3/t20-,23+,24-,25+,27-/m1/s1
  • SMILES:O([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]2([H])C(=C([H])C([H])=C3C(=C([H])[H])C([H])([H])C([H])([H])[C@@]([H])(C3([H])[H])O[H])C([H])([H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H]
Chemical and Physical Properties

Computed Properties

  • 精确分子量: 400.33400
  • 氢键供体数量: 2
  • 氢键受体数量: 2
  • 可旋转化学键数量: 6
  • 同位素质量: 418.34469533 g/mol
  • 重原子数量: 29
  • 复杂度: 655
  • 同位素原子数量: 0
  • 确定原子立构中心数量: 4
  • 不确定原子立构中心数量: 1
  • 确定化学键立构中心数量: 2
  • 不确定化学键立构中心数量: 0
  • 共价键单元数量: 2
  • 拓扑分子极性表面积: 40.5
  • 分子量: 418.7

Experimental Properties

  • LogP: 6.73390
  • PSA: 40.46000
  • 闪点: 华氏:57.2 °F
    摄氏:14 °C
  • 浓度: 100 μg/mL in ethanol
  • 颜色与性状: Powder
Security Information
  • Symbol: GHS06 GHS08
  • WGK Germany:3
  • 安全说明:28-36/37-45
  • 风险术语:R28
  • 危險品標誌: T+ T+
  • 危险品运输编号:UN 2811 6.1/PG 2
  • 危害声明:H300+H310+H330-H372-H413
  • 警示性声明:P260-P262-P264-P270-P271-P273-P280-P284-P301+P310+P330-P302+P352+P310+P361+P364-P304+P340+P310-P314-P403+P233-P405-P501
  • 提示语:危险
  • 储存条件:4°C, protect from light, stored under nitrogen
  • PackingGroup:II
  • 危险类别码:24/25-26-48/25
  • 信号词:Danger
  • HazardClass:6.1
  • FLUKA BRAND F CODES:8-10-19
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